CID 54688952

Chembl16711

Structural Information

Molecular Formula
C28H29NO7S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C(=O)O)O
InChI
InChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32)
InChIKey
AQDZSPFFMWBAMX-UHFFFAOYSA-N
Compound name
4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

523.1665 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17378 172.1
[M+Na]+ 546.15572 175.6
[M-H]- 522.15922 176.8
[M+NH4]+ 541.20032 172.1
[M+K]+ 562.12966 175.0
[M+H-H2O]+ 506.16376 167.9
[M+HCOO]- 568.16470 176.3
[M+CH3COO]- 582.18035 247.8
[M+Na-2H]- 544.14117 171.4
[M]+ 523.16595 173.5
[M]- 523.16705 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.